FMO DATABASE

FMODB ID: PZ76N

Calculation Name: 3ZPR-B-Xray44

Preferred Name:

Target Type:

Ligand Name: cholesterol hemisuccinate

ligand 3-letter code: Y01

PDB ID: 3ZPR

Chain ID: B

ChEMBL ID:

UniProt ID: P07700

Base Structure: X-ray

Registration Date: 2019-02-27

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHL
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 1.20190208

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	297
LigandCharge	3WC=1
Software	ABINIT-MP 7.2

Total energy (hartree)

FMO2-HF: Electronic energy	-4267728.175329
FMO2-HF: Nuclear repulsion	4147389.885997
FMO2-HF: Total energy	-120338.289332
FMO2-MP2: Total energy	-120682.53509

3D Structure

Snapshot

Ligand structure

3WC

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-161.238	-130.208	58.700	-29.471	-60.263	0.220

Interactive mode: IFIE and PIEDA for fragment #297(B:500:3WC)

Summations of interaction energy for fragment #297(B:500:3WC)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-161.238	-130.208	58.7	-29.471	-60.263	-0.22

Interaction energy analysis for fragmet #297(B:500:3WC)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.782 / q_NPA : 0.894

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
1	B	32	GLY	0	0.025	0.002	32.127	0.035	0.035	0.000	0.000	0.000	0.000
2	B	33	ALA	0	0.048	0.010	27.177	-0.213	-0.213	0.000	0.000	0.000	0.000
3	B	34	GLU	-1	-0.894	-0.945	27.231	-11.475	-11.475	0.000	0.000	0.000	0.000
4	B	35	LEU	0	0.005	-0.010	28.009	-0.215	-0.215	0.000	0.000	0.000	0.000
5	B	36	LEU	0	-0.015	-0.006	25.245	-0.172	-0.172	0.000	0.000	0.000	0.000
6	B	37	SER	0	-0.016	0.002	23.086	-0.640	-0.640	0.000	0.000	0.000	0.000
7	B	38	GLN	0	0.072	0.046	23.147	-0.443	-0.443	0.000	0.000	0.000	0.000
8	B	39	GLN	0	-0.052	-0.026	24.915	-0.068	-0.068	0.000	0.000	0.000	0.000
9	B	40	TRP	0	-0.020	-0.017	14.844	-0.253	-0.253	0.000	0.000	0.000	0.000
10	B	41	GLU	-1	-0.880	-0.944	19.768	-15.265	-15.265	0.000	0.000	0.000	0.000
11	B	42	ALA	0	-0.005	0.016	20.265	-0.562	-0.562	0.000	0.000	0.000	0.000
12	B	43	GLY	0	0.005	0.002	21.703	-0.150	-0.150	0.000	0.000	0.000	0.000
13	B	44	MET	0	0.018	0.000	14.292	-0.161	-0.161	0.000	0.000	0.000	0.000
14	B	45	SER	0	-0.005	-0.005	17.006	-1.065	-1.065	0.000	0.000	0.000	0.000
15	B	46	LEU	0	-0.029	-0.006	18.585	-0.241	-0.241	0.000	0.000	0.000	0.000
16	B	47	LEU	0	-0.029	-0.007	15.622	-0.199	-0.199	0.000	0.000	0.000	0.000
17	B	48	MET	0	0.007	-0.013	10.974	-0.934	-0.934	0.000	0.000	0.000	0.000
18	B	49	ALA	0	0.016	0.011	15.201	-0.668	-0.668	0.000	0.000	0.000	0.000
19	B	50	LEU	0	-0.016	-0.005	17.978	0.193	0.193	0.000	0.000	0.000	0.000
20	B	51	VAL	0	-0.002	-0.005	11.888	0.036	0.036	0.000	0.000	0.000	0.000
21	B	52	VAL	0	0.017	0.012	13.250	-0.340	-0.340	0.000	0.000	0.000	0.000
22	B	53	LEU	0	0.014	0.005	15.101	0.266	0.266	0.000	0.000	0.000	0.000
23	B	54	LEU	0	-0.050	-0.016	16.248	0.667	0.667	0.000	0.000	0.000	0.000
24	B	55	ILE	0	-0.019	-0.005	10.497	0.606	0.606	0.000	0.000	0.000	0.000
25	B	56	VAL	0	0.024	0.010	14.743	0.397	0.397	0.000	0.000	0.000	0.000
26	B	57	ALA	0	-0.003	0.006	16.994	0.696	0.696	0.000	0.000	0.000	0.000
27	B	58	GLY	0	0.023	0.004	18.517	0.618	0.618	0.000	0.000	0.000	0.000
28	B	59	ASN	0	-0.003	-0.036	14.131	1.107	1.107	0.000	0.000	0.000	0.000
29	B	60	VAL	0	0.046	0.031	17.917	0.458	0.458	0.000	0.000	0.000	0.000
30	B	61	LEU	0	-0.009	0.004	20.788	0.724	0.724	0.000	0.000	0.000	0.000
31	B	62	VAL	0	-0.052	-0.027	19.198	0.680	0.680	0.000	0.000	0.000	0.000
32	B	63	ILE	0	0.017	0.010	18.227	0.621	0.621	0.000	0.000	0.000	0.000
33	B	64	ALA	0	0.036	0.016	22.336	0.578	0.578	0.000	0.000	0.000	0.000
34	B	65	ALA	0	-0.030	-0.011	25.142	0.601	0.601	0.000	0.000	0.000	0.000
35	B	66	ILE	0	-0.048	-0.038	22.578	0.589	0.589	0.000	0.000	0.000	0.000
36	B	67	GLY	0	-0.028	-0.008	26.361	0.325	0.325	0.000	0.000	0.000	0.000
37	B	68	SER	0	-0.027	-0.003	27.867	0.493	0.493	0.000	0.000	0.000	0.000
38	B	69	THR	0	0.000	-0.003	30.286	0.487	0.487	0.000	0.000	0.000	0.000
39	B	70	GLN	0	0.074	0.025	31.366	-0.276	-0.276	0.000	0.000	0.000	0.000
40	B	71	ARG	1	0.907	0.954	33.092	8.529	8.529	0.000	0.000	0.000	0.000
41	B	72	LEU	0	-0.006	0.008	27.113	-0.012	-0.012	0.000	0.000	0.000	0.000
42	B	73	GLN	0	0.045	0.066	27.924	-0.156	-0.156	0.000	0.000	0.000	0.000
43	B	74	THR	0	0.022	0.017	27.630	0.138	0.138	0.000	0.000	0.000	0.000
44	B	75	LEU	0	0.030	0.009	26.061	-0.307	-0.307	0.000	0.000	0.000	0.000
45	B	76	THR	0	0.005	0.004	22.797	-0.215	-0.215	0.000	0.000	0.000	0.000
46	B	77	ASN	0	-0.015	-0.043	22.426	-0.890	-0.890	0.000	0.000	0.000	0.000
47	B	78	LEU	0	-0.009	0.007	22.953	-0.276	-0.276	0.000	0.000	0.000	0.000
48	B	79	PHE	0	-0.014	-0.004	18.620	-0.485	-0.485	0.000	0.000	0.000	0.000
49	B	80	ILE	0	-0.015	-0.003	18.117	-0.772	-0.772	0.000	0.000	0.000	0.000
50	B	81	THR	0	-0.006	-0.004	18.267	-0.502	-0.502	0.000	0.000	0.000	0.000
51	B	82	SER	0	0.016	0.015	15.426	-0.490	-0.490	0.000	0.000	0.000	0.000
52	B	83	LEU	0	0.003	-0.001	12.785	-0.751	-0.751	0.000	0.000	0.000	0.000
53	B	84	ALA	0	0.049	0.034	13.588	-1.089	-1.089	0.000	0.000	0.000	0.000
54	B	85	CYS	0	-0.072	-0.040	14.958	-0.162	-0.162	0.000	0.000	0.000	0.000
55	B	86	ALA	0	0.015	0.015	10.138	-0.573	-0.573	0.000	0.000	0.000	0.000
56	B	87	ASP	-1	-0.836	-0.897	10.298	-27.813	-27.813	0.000	0.000	0.000	0.000
57	B	88	LEU	0	-0.040	-0.027	11.430	-0.474	-0.474	0.000	0.000	0.000	0.000
58	B	89	VAL	0	-0.004	-0.001	9.577	0.172	0.172	0.000	0.000	0.000	0.000
59	B	90	VAL	0	0.054	0.019	6.509	-1.226	-1.226	0.000	0.000	0.000	0.000
60	B	91	GLY	0	-0.007	0.000	9.139	-0.872	-0.872	0.000	0.000	0.000	0.000
61	B	92	LEU	0	-0.028	-0.028	12.124	1.051	1.051	0.000	0.000	0.000	0.000
62	B	93	LEU	0	-0.020	-0.007	10.977	1.006	1.006	0.000	0.000	0.000	0.000
63	B	94	VAL	0	-0.005	0.016	4.716	0.047	0.134	-0.001	-0.004	-0.082	0.000
64	B	95	VAL	0	0.049	0.010	7.716	-0.942	-0.942	0.000	0.000	0.000	0.000
65	B	96	PRO	0	-0.003	0.002	8.978	0.734	0.734	0.000	0.000	0.000	0.000
66	B	97	PHE	0	0.010	0.013	9.357	1.374	1.374	0.000	0.000	0.000	0.000
67	B	98	GLY	0	0.060	0.047	7.574	0.584	0.584	0.000	0.000	0.000	0.000
68	B	99	ALA	0	-0.007	-0.012	8.483	0.933	0.933	0.000	0.000	0.000	0.000
69	B	100	THR	0	-0.088	-0.048	11.719	1.474	1.474	0.000	0.000	0.000	0.000
70	B	101	LEU	0	0.035	0.035	7.784	1.136	1.136	0.000	0.000	0.000	0.000
71	B	102	VAL	0	-0.030	-0.014	9.662	1.107	1.107	0.000	0.000	0.000	0.000
72	B	103	VAL	0	-0.039	-0.037	12.334	1.494	1.494	0.000	0.000	0.000	0.000
73	B	104	ARG	1	0.948	0.967	15.266	16.381	16.381	0.000	0.000	0.000	0.000
74	B	105	GLY	0	-0.011	0.018	14.326	0.906	0.906	0.000	0.000	0.000	0.000
75	B	106	THR	0	-0.035	-0.013	13.977	0.155	0.155	0.000	0.000	0.000	0.000
76	B	107	TRP	0	-0.057	-0.049	9.635	-1.313	-1.313	0.000	0.000	0.000	0.000
77	B	108	LEU	0	0.018	0.000	13.303	1.335	1.335	0.000	0.000	0.000	0.000
78	B	109	TRP	0	-0.037	-0.025	13.128	1.797	1.797	0.000	0.000	0.000	0.000
79	B	110	GLY	0	0.040	0.027	16.011	0.458	0.458	0.000	0.000	0.000	0.000
80	B	111	SER	0	0.064	0.021	14.001	-1.229	-1.229	0.000	0.000	0.000	0.000
81	B	112	PHE	0	0.050	0.032	13.195	-1.168	-1.168	0.000	0.000	0.000	0.000
82	B	113	LEU	0	0.022	0.000	12.687	-1.315	-1.315	0.000	0.000	0.000	0.000
83	B	199	CYS	0	-0.046	0.000	8.657	-2.981	-2.981	0.000	0.000	0.000	0.000
84	B	115	GLU	-1	-0.815	-0.909	8.247	-25.188	-25.188	0.000	0.000	0.000	0.000
85	B	116	LEU	0	-0.048	-0.023	8.630	-1.961	-1.961	0.000	0.000	0.000	0.000
86	B	117	TRP	0	-0.044	-0.026	5.383	-3.011	-3.011	0.000	0.000	0.000	0.000
87	B	118	THR	0	0.042	0.007	3.316	-6.773	-6.319	0.022	-0.064	-0.412	0.000
88	B	119	SER	0	-0.021	-0.015	4.193	-5.019	-4.869	0.000	-0.042	-0.108	0.000
89	B	120	LEU	0	-0.022	-0.020	6.623	-0.386	-0.386	0.000	0.000	0.000	0.000
90	B	121	ASP	-1	-0.730	-0.814	1.755	-131.705	-131.056	18.411	-9.841	-9.219	-0.128
91	B	122	VAL	0	0.006	-0.008	2.514	-5.606	-2.788	4.651	-1.442	-6.028	-0.004
92	B	123	LEU	0	-0.019	0.002	3.667	3.237	3.553	0.008	0.117	-0.441	0.000
93	B	124	CYS	0	-0.038	-0.015	5.890	4.590	4.590	0.000	0.000	0.000	0.000
94	B	125	VAL	0	-0.006	0.003	2.310	3.204	4.130	1.128	-0.366	-1.688	-0.003
95	B	126	THR	0	0.034	0.012	3.841	4.057	4.339	0.001	-0.041	-0.242	0.000
96	B	127	ALA	0	0.052	0.029	5.593	2.987	2.987	0.000	0.000	0.000	0.000
97	B	128	SER	0	-0.046	-0.008	8.530	3.531	3.531	0.000	0.000	0.000	0.000
98	B	129	ILE	0	-0.014	-0.008	6.634	2.742	2.742	0.000	0.000	0.000	0.000
99	B	130	GLU	-1	-0.828	-0.926	8.750	-19.410	-19.410	0.000	0.000	0.000	0.000
100	B	131	THR	0	-0.044	-0.047	11.037	2.313	2.313	0.000	0.000	0.000	0.000
101	B	132	LEU	0	-0.031	-0.015	12.249	1.734	1.734	0.000	0.000	0.000	0.000
102	B	133	CYS	0	-0.020	0.016	12.500	1.408	1.408	0.000	0.000	0.000	0.000
103	B	134	VAL	0	0.018	0.022	15.185	1.210	1.210	0.000	0.000	0.000	0.000
104	B	135	ILE	0	-0.038	-0.015	16.895	1.105	1.105	0.000	0.000	0.000	0.000
105	B	136	ALA	0	0.001	-0.006	18.055	0.794	0.794	0.000	0.000	0.000	0.000
106	B	137	ILE	0	0.022	0.002	18.057	0.838	0.838	0.000	0.000	0.000	0.000
107	B	138	ASP	-1	-0.750	-0.838	21.109	-11.036	-11.036	0.000	0.000	0.000	0.000
108	B	139	ARG	1	0.834	0.908	22.841	11.914	11.914	0.000	0.000	0.000	0.000
109	B	140	TYR	0	0.050	0.027	23.786	0.468	0.468	0.000	0.000	0.000	0.000
110	B	141	LEU	0	0.008	-0.009	24.531	0.497	0.497	0.000	0.000	0.000	0.000
111	B	142	ALA	0	-0.056	-0.025	27.034	0.400	0.400	0.000	0.000	0.000	0.000
112	B	143	ILE	0	-0.058	-0.030	28.407	0.348	0.348	0.000	0.000	0.000	0.000
113	B	144	THR	0	-0.027	-0.004	28.962	0.368	0.368	0.000	0.000	0.000	0.000
114	B	145	SER	0	-0.018	-0.013	31.044	0.413	0.413	0.000	0.000	0.000	0.000
115	B	146	PRO	0	0.052	0.030	32.446	-0.062	-0.062	0.000	0.000	0.000	0.000
116	B	147	PHE	0	0.003	-0.001	33.507	-0.042	-0.042	0.000	0.000	0.000	0.000
117	B	148	ARG	1	0.989	0.992	32.624	8.192	8.192	0.000	0.000	0.000	0.000
118	B	149	TYR	0	-0.084	-0.079	26.000	0.076	0.076	0.000	0.000	0.000	0.000
119	B	150	GLN	0	-0.008	-0.014	31.042	-0.138	-0.138	0.000	0.000	0.000	0.000
120	B	151	SER	0	-0.044	0.004	33.550	-0.003	-0.003	0.000	0.000	0.000	0.000
121	B	152	LEU	0	-0.025	-0.014	29.031	-0.033	-0.033	0.000	0.000	0.000	0.000
122	B	153	MET	0	-0.002	0.029	23.430	-0.098	-0.098	0.000	0.000	0.000	0.000
123	B	154	THR	0	0.071	0.031	28.996	-0.024	-0.024	0.000	0.000	0.000	0.000
124	B	155	ARG	1	0.953	0.926	27.651	9.931	9.931	0.000	0.000	0.000	0.000
125	B	156	ALA	0	-0.028	-0.007	26.731	-0.379	-0.379	0.000	0.000	0.000	0.000
126	B	157	ARG	1	0.930	0.943	25.894	9.164	9.164	0.000	0.000	0.000	0.000
127	B	158	ALA	0	0.058	0.030	23.337	-0.375	-0.375	0.000	0.000	0.000	0.000
128	B	159	LYS	1	0.996	0.984	21.901	10.324	10.324	0.000	0.000	0.000	0.000
129	B	160	VAL	0	0.014	0.028	21.557	-0.464	-0.464	0.000	0.000	0.000	0.000
130	B	161	ILE	0	-0.006	-0.002	18.684	-0.386	-0.386	0.000	0.000	0.000	0.000
131	B	162	ILE	0	0.000	-0.005	17.274	-0.525	-0.525	0.000	0.000	0.000	0.000
132	B	163	CYS	0	-0.032	-0.023	16.626	-0.771	-0.771	0.000	0.000	0.000	0.000
133	B	164	THR	0	-0.005	-0.006	16.738	-0.330	-0.330	0.000	0.000	0.000	0.000
134	B	165	VAL	0	0.004	0.010	12.051	-0.294	-0.294	0.000	0.000	0.000	0.000
135	B	166	TRP	0	0.003	-0.010	11.419	-1.405	-1.405	0.000	0.000	0.000	0.000
136	B	167	ALA	0	-0.035	0.004	12.675	-0.892	-0.892	0.000	0.000	0.000	0.000
137	B	168	ILE	0	0.009	0.006	10.500	-0.173	-0.173	0.000	0.000	0.000	0.000
138	B	169	SER	0	0.055	0.018	8.393	-1.261	-1.261	0.000	0.000	0.000	0.000
139	B	170	ALA	0	-0.007	-0.007	8.382	-1.889	-1.889	0.000	0.000	0.000	0.000
140	B	171	LEU	0	-0.067	-0.029	10.205	-0.469	-0.469	0.000	0.000	0.000	0.000
141	B	172	VAL	0	-0.021	-0.019	6.035	0.265	0.265	0.000	0.000	0.000	0.000
142	B	173	SER	0	-0.012	-0.006	5.653	-3.216	-3.216	0.000	0.000	0.000	0.000
143	B	174	PHE	0	0.038	0.001	6.657	-0.548	-0.548	0.000	0.000	0.000	0.000
144	B	175	LEU	0	-0.001	0.014	10.082	0.401	0.401	0.000	0.000	0.000	0.000
145	B	176	PRO	0	0.013	0.007	7.599	0.795	0.795	0.000	0.000	0.000	0.000
146	B	177	ILE	0	0.015	0.012	5.868	0.251	0.251	0.000	0.000	0.000	0.000
147	B	178	MET	0	-0.011	-0.011	9.736	0.326	0.326	0.000	0.000	0.000	0.000
148	B	179	MET	0	-0.069	-0.031	12.918	1.355	1.355	0.000	0.000	0.000	0.000
149	B	180	HIS	0	-0.037	-0.035	11.585	1.159	1.159	0.000	0.000	0.000	0.000
150	B	181	TRP	0	0.004	0.004	9.770	0.051	0.051	0.000	0.000	0.000	0.000
151	B	182	TRP	0	-0.032	-0.018	5.946	-0.223	-0.223	0.000	0.000	0.000	0.000
152	B	183	ARG	1	0.915	0.989	7.262	18.783	18.783	0.000	0.000	0.000	0.000
153	B	184	ASP	-1	-0.878	-0.948	9.217	-16.926	-16.926	0.000	0.000	0.000	0.000
154	B	185	GLU	-1	-0.947	-0.986	11.007	-13.674	-13.674	0.000	0.000	0.000	0.000
155	B	186	ASP	-1	-0.907	-0.950	12.761	-15.726	-15.726	0.000	0.000	0.000	0.000
156	B	187	PRO	0	0.014	-0.006	14.606	-0.353	-0.353	0.000	0.000	0.000	0.000
157	B	188	GLN	0	0.010	0.008	14.128	0.192	0.192	0.000	0.000	0.000	0.000
158	B	189	ALA	0	0.008	0.010	11.319	-0.660	-0.660	0.000	0.000	0.000	0.000
159	B	190	LEU	0	0.003	0.003	12.819	-0.430	-0.430	0.000	0.000	0.000	0.000
160	B	191	LYS	1	0.941	0.975	15.934	14.663	14.663	0.000	0.000	0.000	0.000
161	B	198	CYS	0	-0.050	0.002	11.911	-1.795	-1.795	0.000	0.000	0.000	0.000
162	B	193	TYR	0	-0.030	-0.033	9.085	0.152	0.152	0.000	0.000	0.000	0.000
163	B	194	GLN	0	-0.048	-0.031	14.800	0.137	0.137	0.000	0.000	0.000	0.000
164	B	195	ASP	-1	-0.882	-0.923	16.021	-16.097	-16.097	0.000	0.000	0.000	0.000
165	B	196	PRO	0	-0.055	-0.031	15.432	-1.074	-1.074	0.000	0.000	0.000	0.000
166	B	197	GLY	0	0.019	0.017	15.210	-0.834	-0.834	0.000	0.000	0.000	0.000
167	B	200	ASP	-1	-0.838	-0.921	6.981	-32.063	-32.063	0.000	0.000	0.000	0.000
168	B	201	PHE	0	-0.052	-0.035	2.143	-2.571	0.723	3.005	-1.255	-5.043	0.000
169	B	202	VAL	0	0.035	0.011	4.505	-1.453	-1.263	-0.001	-0.013	-0.176	0.000
170	B	203	THR	0	-0.029	-0.012	3.317	-0.745	0.504	0.071	-0.489	-0.831	-0.002
171	B	204	ASN	0	-0.029	0.009	5.621	0.570	0.570	0.000	0.000	0.000	0.000
172	B	205	ARG	1	0.983	0.961	5.555	15.104	15.104	0.000	0.000	0.000	0.000
173	B	206	ALA	0	0.038	0.027	6.619	-0.458	-0.458	0.000	0.000	0.000	0.000
174	B	207	TYR	0	0.019	0.007	3.190	-3.480	-1.453	0.601	-0.534	-2.094	0.004
175	B	208	ALA	0	0.041	0.024	2.105	-4.051	-2.892	2.799	-1.949	-2.009	-0.007
176	B	209	ILE	0	0.015	-0.003	2.688	-1.392	-1.184	0.639	0.438	-1.284	-0.013
177	B	210	ALA	0	-0.011	-0.009	5.228	-0.579	-0.462	-0.001	-0.007	-0.110	0.000
178	B	211	SER	0	0.017	0.011	2.226	-5.328	-2.895	3.541	-2.194	-3.781	-0.008
179	B	212	SER	0	0.011	0.007	2.843	-5.728	-2.785	1.089	-1.257	-2.775	-0.004
180	B	213	ILE	0	-0.027	-0.021	3.407	0.610	0.697	0.027	0.177	-0.291	0.000
181	B	214	ILE	0	-0.039	-0.019	6.124	1.009	1.009	0.000	0.000	0.000	0.000
182	B	215	SER	0	0.031	0.019	2.443	0.030	0.502	1.680	-0.755	-1.397	-0.004
183	B	216	PHE	0	-0.008	-0.006	3.756	0.066	0.408	0.003	-0.043	-0.302	0.000
184	B	217	TYR	0	-0.027	-0.027	5.299	2.371	2.433	-0.001	-0.002	-0.060	0.000
185	B	218	ILE	0	0.009	0.009	8.132	1.553	1.553	0.000	0.000	0.000	0.000
186	B	219	PRO	0	0.045	0.014	7.763	1.542	1.542	0.000	0.000	0.000	0.000
187	B	220	LEU	0	0.035	0.021	9.537	1.201	1.201	0.000	0.000	0.000	0.000
188	B	221	LEU	0	-0.011	-0.011	11.216	1.327	1.327	0.000	0.000	0.000	0.000
189	B	222	ILE	0	0.006	0.009	13.462	1.171	1.171	0.000	0.000	0.000	0.000
190	B	223	MET	0	0.014	-0.003	13.949	0.842	0.842	0.000	0.000	0.000	0.000
191	B	224	ILE	0	0.000	-0.001	14.656	0.923	0.923	0.000	0.000	0.000	0.000
192	B	225	PHE	0	-0.010	-0.004	17.278	1.023	1.023	0.000	0.000	0.000	0.000
193	B	226	VAL	0	-0.015	-0.019	18.854	0.738	0.738	0.000	0.000	0.000	0.000
194	B	227	ALA	0	0.015	0.010	19.249	0.574	0.574	0.000	0.000	0.000	0.000
195	B	228	LEU	0	-0.016	-0.011	21.071	0.645	0.645	0.000	0.000	0.000	0.000
196	B	229	ARG	1	0.908	0.959	23.327	11.037	11.037	0.000	0.000	0.000	0.000
197	B	230	VAL	0	0.043	0.031	23.412	0.468	0.468	0.000	0.000	0.000	0.000
198	B	231	TYR	0	-0.032	-0.006	25.338	0.504	0.504	0.000	0.000	0.000	0.000
199	B	232	ARG	1	0.950	0.963	27.126	10.036	10.036	0.000	0.000	0.000	0.000
200	B	233	GLU	-1	-0.885	-0.944	29.085	-8.798	-8.798	0.000	0.000	0.000	0.000
201	B	234	ALA	0	-0.005	0.000	29.498	0.293	0.293	0.000	0.000	0.000	0.000
202	B	235	LYS	1	0.932	0.944	31.309	9.286	9.286	0.000	0.000	0.000	0.000
203	B	236	GLU	-1	-0.919	-0.955	33.436	-8.022	-8.022	0.000	0.000	0.000	0.000
204	B	237	GLN	0	0.005	0.003	33.338	0.193	0.193	0.000	0.000	0.000	0.000
205	B	238	ILE	0	-0.067	-0.022	35.151	0.200	0.200	0.000	0.000	0.000	0.000
206	B	239	ARG	1	0.946	0.983	37.778	7.776	7.776	0.000	0.000	0.000	0.000
207	B	240	LYS	1	0.920	0.945	40.473	6.957	6.957	0.000	0.000	0.000	0.000
208	B	241	ILE	0	0.034	0.018	39.248	0.170	0.170	0.000	0.000	0.000	0.000
209	B	242	ASP	-1	-0.811	-0.886	42.134	-7.374	-7.374	0.000	0.000	0.000	0.000
210	B	243	ARG	1	0.944	0.989	44.474	6.592	6.592	0.000	0.000	0.000	0.000
211	B	272	ALA	0	0.103	0.049	47.361	-0.067	-0.067	0.000	0.000	0.000	0.000
212	B	273	SER	0	0.018	-0.006	48.865	-0.035	-0.035	0.000	0.000	0.000	0.000
213	B	274	LYS	1	0.853	0.926	44.042	6.890	6.890	0.000	0.000	0.000	0.000
214	B	275	ARG	1	1.002	1.015	45.148	6.228	6.228	0.000	0.000	0.000	0.000
215	B	276	LYS	1	0.978	0.992	45.122	6.215	6.215	0.000	0.000	0.000	0.000
216	B	277	THR	0	0.052	0.004	43.752	-0.091	-0.091	0.000	0.000	0.000	0.000
217	B	278	SER	0	0.007	0.002	41.627	-0.150	-0.150	0.000	0.000	0.000	0.000
218	B	279	ARG	1	0.918	0.929	40.627	7.304	7.304	0.000	0.000	0.000	0.000
219	B	280	VAL	0	-0.009	0.011	39.524	-0.231	-0.231	0.000	0.000	0.000	0.000
220	B	281	MET	0	-0.018	-0.020	37.981	-0.209	-0.209	0.000	0.000	0.000	0.000
221	B	282	LEU	0	0.056	0.042	35.365	-0.202	-0.202	0.000	0.000	0.000	0.000
222	B	283	MET	0	-0.005	-0.006	34.632	-0.291	-0.291	0.000	0.000	0.000	0.000
223	B	284	ARG	1	0.921	0.963	33.427	8.185	8.185	0.000	0.000	0.000	0.000
224	B	285	GLU	-1	-0.904	-0.950	31.687	-9.365	-9.365	0.000	0.000	0.000	0.000
225	B	286	HIS	0	0.050	0.030	29.981	-0.639	-0.639	0.000	0.000	0.000	0.000
226	B	287	LYS	1	0.891	0.961	29.176	9.828	9.828	0.000	0.000	0.000	0.000
227	B	288	ALA	0	-0.004	-0.010	27.148	-0.420	-0.420	0.000	0.000	0.000	0.000
228	B	289	LEU	0	0.059	0.026	25.308	-0.551	-0.551	0.000	0.000	0.000	0.000
229	B	290	LYS	1	0.951	0.980	24.440	10.553	10.553	0.000	0.000	0.000	0.000
230	B	291	THR	0	-0.017	-0.008	22.233	-0.231	-0.231	0.000	0.000	0.000	0.000
231	B	292	LEU	0	0.030	0.027	20.719	-0.543	-0.543	0.000	0.000	0.000	0.000
232	B	293	GLY	0	0.033	0.013	19.853	-0.661	-0.661	0.000	0.000	0.000	0.000
233	B	294	ILE	0	-0.044	-0.027	19.300	-0.318	-0.318	0.000	0.000	0.000	0.000
234	B	295	ILE	0	-0.004	0.004	16.287	-0.449	-0.449	0.000	0.000	0.000	0.000
235	B	296	MET	0	-0.001	0.006	15.178	-0.863	-0.863	0.000	0.000	0.000	0.000
236	B	297	GLY	0	0.003	0.015	15.162	-0.839	-0.839	0.000	0.000	0.000	0.000
237	B	298	VAL	0	0.009	-0.005	13.735	-0.548	-0.548	0.000	0.000	0.000	0.000
238	B	299	PHE	0	0.052	0.031	7.828	-0.684	-0.684	0.000	0.000	0.000	0.000
239	B	300	THR	0	-0.020	-0.023	10.575	-1.885	-1.885	0.000	0.000	0.000	0.000
240	B	301	LEU	0	-0.051	-0.032	11.613	-0.811	-0.811	0.000	0.000	0.000	0.000
241	B	302	CYS	0	-0.046	-0.016	9.115	0.204	0.204	0.000	0.000	0.000	0.000
242	B	303	TRP	0	0.066	0.051	2.189	-4.917	-4.333	2.528	-0.703	-2.409	-0.006
243	B	304	LEU	0	-0.041	-0.013	7.368	-1.026	-1.026	0.000	0.000	0.000	0.000
244	B	305	PRO	0	-0.001	0.005	9.540	0.062	0.062	0.000	0.000	0.000	0.000
245	B	306	PHE	0	0.064	0.028	2.215	-5.785	-1.881	1.918	-1.573	-4.248	-0.009
246	B	307	PHE	0	0.051	0.017	2.263	-3.551	-1.128	3.338	-1.063	-4.699	0.007
247	B	308	LEU	0	-0.044	-0.015	7.285	2.062	2.062	0.000	0.000	0.000	0.000
248	B	309	VAL	0	0.008	0.005	8.835	1.377	1.377	0.000	0.000	0.000	0.000
249	B	310	ASN	0	0.015	0.013	2.267	-3.418	-3.605	5.376	-1.552	-3.637	0.012
250	B	311	ILE	0	-0.031	-0.014	5.890	1.204	1.204	0.000	0.000	0.000	0.000
251	B	312	VAL	0	0.001	-0.005	8.115	1.197	1.197	0.000	0.000	0.000	0.000
252	B	313	ASN	0	0.055	0.025	7.256	2.114	2.114	0.000	0.000	0.000	0.000
253	B	314	VAL	0	-0.077	-0.030	6.480	0.632	0.632	0.000	0.000	0.000	0.000
254	B	315	PHE	0	-0.067	-0.048	9.017	1.083	1.083	0.000	0.000	0.000	0.000
255	B	316	ASN	0	-0.022	-0.018	12.303	0.745	0.745	0.000	0.000	0.000	0.000
256	B	317	ARG	1	0.937	0.970	7.567	19.239	19.239	0.000	0.000	0.000	0.000
257	B	318	ASP	-1	-0.841	-0.907	12.829	-15.480	-15.480	0.000	0.000	0.000	0.000
258	B	319	LEU	0	-0.135	-0.052	14.874	-0.052	-0.052	0.000	0.000	0.000	0.000
259	B	320	VAL	0	-0.008	-0.012	11.234	0.144	0.144	0.000	0.000	0.000	0.000
260	B	321	PRO	0	0.016	0.018	13.430	-0.508	-0.508	0.000	0.000	0.000	0.000
261	B	322	ASP	-1	-0.790	-0.902	11.187	-23.855	-23.855	0.000	0.000	0.000	0.000
262	B	323	TRP	0	0.004	-0.007	10.444	-2.703	-2.703	0.000	0.000	0.000	0.000
263	B	324	LEU	0	-0.011	0.001	11.149	-1.279	-1.279	0.000	0.000	0.000	0.000
264	B	325	PHE	0	0.005	0.008	4.550	-2.623	-2.421	-0.001	-0.008	-0.193	0.000
265	B	326	VAL	0	0.048	0.012	6.715	-5.358	-5.358	0.000	0.000	0.000	0.000
266	B	327	ALA	0	-0.024	-0.014	7.204	-2.649	-2.649	0.000	0.000	0.000	0.000
267	B	328	PHE	0	0.005	-0.026	7.779	-0.377	-0.377	0.000	0.000	0.000	0.000
268	B	329	ASN	0	0.002	0.016	1.796	-16.541	-15.684	7.325	-3.562	-4.620	-0.044
269	B	330	TRP	0	0.009	0.014	4.738	-3.977	-3.838	-0.001	-0.004	-0.135	0.000
270	B	331	LEU	0	-0.062	-0.016	7.109	2.886	2.886	0.000	0.000	0.000	0.000
271	B	332	GLY	0	0.047	0.006	5.262	2.374	2.374	0.000	0.000	0.000	0.000
272	B	333	TYR	0	-0.066	-0.078	2.284	4.267	7.110	0.545	-1.440	-1.949	-0.011
273	B	334	ALA	0	-0.002	0.003	6.440	3.870	3.870	0.000	0.000	0.000	0.000
274	B	335	ASN	0	-0.029	-0.044	8.571	2.753	2.753	0.000	0.000	0.000	0.000
275	B	336	SER	0	0.032	0.000	8.892	0.972	0.972	0.000	0.000	0.000	0.000
276	B	337	ALA	0	-0.017	-0.001	10.772	1.857	1.857	0.000	0.000	0.000	0.000
277	B	338	MET	0	-0.060	-0.014	12.539	1.986	1.986	0.000	0.000	0.000	0.000
278	B	339	ASN	0	0.056	0.018	14.190	1.580	1.580	0.000	0.000	0.000	0.000
279	B	340	PRO	0	0.035	0.016	16.147	1.232	1.232	0.000	0.000	0.000	0.000
280	B	341	ILE	0	0.051	0.040	17.882	1.082	1.082	0.000	0.000	0.000	0.000
281	B	342	ILE	0	0.004	0.001	17.113	1.101	1.101	0.000	0.000	0.000	0.000
282	B	343	TYR	0	0.022	0.005	18.308	0.757	0.757	0.000	0.000	0.000	0.000
283	B	344	CYS	0	0.008	0.017	22.711	0.873	0.873	0.000	0.000	0.000	0.000
284	B	345	ARG	1	0.838	0.910	23.704	12.640	12.640	0.000	0.000	0.000	0.000
285	B	346	SER	0	-0.064	-0.030	26.528	0.644	0.644	0.000	0.000	0.000	0.000
286	B	347	PRO	0	-0.029	-0.041	28.305	-0.019	-0.019	0.000	0.000	0.000	0.000
287	B	348	ASP	-1	-0.916	-0.952	30.031	-9.526	-9.526	0.000	0.000	0.000	0.000
288	B	349	PHE	0	0.042	0.026	23.916	0.153	0.153	0.000	0.000	0.000	0.000
289	B	350	ARG	1	0.911	0.955	27.647	10.324	10.324	0.000	0.000	0.000	0.000
290	B	351	LYS	1	0.911	0.951	29.039	8.915	8.915	0.000	0.000	0.000	0.000
291	B	352	ALA	0	0.006	0.010	28.650	0.158	0.158	0.000	0.000	0.000	0.000
292	B	353	PHE	0	0.032	0.005	22.840	-0.022	-0.022	0.000	0.000	0.000	0.000
293	B	354	LYS	1	0.927	0.953	28.108	9.777	9.777	0.000	0.000	0.000	0.000
294	B	355	ARG	1	0.883	0.951	31.308	9.734	9.734	0.000	0.000	0.000	0.000
295	B	356	LEU	0	-0.065	-0.033	27.007	0.104	0.104	0.000	0.000	0.000	0.000
296	B	357	LEU	-1	-0.915	-0.927	26.305	-9.909	-9.909	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #297(B:500:3WC)